(2,3-difluoro-6-hydroxy-4-propylphenyl)boronic acid

C9H11BF2O3 — CID 141479444

IUPAC(2,3-difluoro-6-hydroxy-4-propylphenyl)boronic acid
SMILESCCCc1cc(O)c(B(O)O)c(F)c1F
InChIInChI=1S/C9H11BF2O3/c1-2-3-5-4-6(13)7(10(14)15)9(12)8(5)11/h4,13-15H,2-3H2,1H3
InChIKeyXSMGOGWYTODIBS-UHFFFAOYSA-N
MW215.99 g/mol
LogP0.30
Rot. Bonds3

About (2,3-difluoro-6-hydroxy-4-propylphenyl)boronic acid

(2,3-difluoro-6-hydroxy-4-propylphenyl)boronic acid (PubChem CID 141479444) has the molecular formula C9H11BF2O3 and a molecular weight of 215.99 g/mol. Its IUPAC name is (2,3-difluoro-6-hydroxy-4-propylphenyl)boronic acid.

Molecular Properties

Compound Name(2,3-difluoro-6-hydroxy-4-propylphenyl)boronic acid
PubChem CID141479444
Molecular FormulaC9H11BF2O3
Molecular Weight215.99 g/mol
Exact Mass216.08
IUPAC Name(2,3-difluoro-6-hydroxy-4-propylphenyl)boronic acid
SMILESCCCc1cc(O)c(B(O)O)c(F)c1F
InChIInChI=1S/C9H11BF2O3/c1-2-3-5-4-6(13)7(10(14)15)9(12)8(5)11/h4,13-15H,2-3H2,1H3
InChIKeyXSMGOGWYTODIBS-UHFFFAOYSA-N
XLogP0.30
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.99
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-4-propylphenol
CID 14495704
4,6-dipropylbenzene-1,3-diol
CID 70496109
(2,6-difluoro-4-propylphenyl)boronic acid
CID 19783701
5-fluoro-4-hydroxy-2-propylbenzaldehyde
CID 176998466
2,4-bis(hydroxymethyl)-5-propylphenol
CID 20528682
(2-fluoro-3-phenyl-6-propylphenyl)boronic acid
CID 174997280
3-fluoro-2-propan-2-yl-4,5-dipropylphenol
CID 176695979
ethane;5-fluoro-2-propylphenol
CID 143012210
4-chloro-2-ethyl-5-propylphenol
CID 118092079
2-methoxy-5-propylbenzene-1,4-diol
CID 5314475
4-bromo-5-butyl-2-propylphenol
CID 118092192
4-heptyl-2,5-di(pentadecyl)phenol
CID 90276181

Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-6-hydroxy-4-propylphenyl)boronic acid?
The IUPAC name of (2,3-difluoro-6-hydroxy-4-propylphenyl)boronic acid (CID 141479444) is (2,3-difluoro-6-hydroxy-4-propylphenyl)boronic acid.
What is the SMILES notation for (2,3-difluoro-6-hydroxy-4-propylphenyl)boronic acid?
The canonical SMILES for (2,3-difluoro-6-hydroxy-4-propylphenyl)boronic acid is CCCc1cc(O)c(B(O)O)c(F)c1F.
What is the InChIKey of (2,3-difluoro-6-hydroxy-4-propylphenyl)boronic acid?
The InChIKey is XSMGOGWYTODIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BF2O3/c1-2-3-5-4-6(13)7(10(14)15)9(12)8(5)11/h4,13-15H,2-3H2,1H3.
What are the key properties of (2,3-difluoro-6-hydroxy-4-propylphenyl)boronic acid?
(2,3-difluoro-6-hydroxy-4-propylphenyl)boronic acid has a molecular weight of 215.99 g/mol, XLogP of 0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-6-hydroxy-4-propylphenyl)boronic acid is sourced from PubChem (CID 141479444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).